N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide

C21H24N4O4 — CID 7964592

IUPACN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(NCCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O4/c26-20(10-11-22-21(27)18-6-8-19(9-7-18)25(28)29)24-14-12-23(13-15-24)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,22,27)
InChIKeyNMUAXFBTOBWTST-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.06
Rot. Bonds7

About N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide

N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide (PubChem CID 7964592) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
PubChem CID7964592
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(NCCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O4/c26-20(10-11-22-21(27)18-6-8-19(9-7-18)25(28)29)24-14-12-23(13-15-24)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,22,27)
InChIKeyNMUAXFBTOBWTST-UHFFFAOYSA-N
XLogP2.06
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 7964038
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 31886454
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2095623
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]propanamide
CID 110287317
N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 139916933
1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea
CID 3562244
4-chloro-N-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 25471182
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,2-dimethylpropanamide
CID 37165106
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide
CID 3891451
N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide
CID 25495650

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide (CID 7964592) is N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide is O=C(NCCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is NMUAXFBTOBWTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-20(10-11-22-21(27)18-6-8-19(9-7-18)25(28)29)24-14-12-23(13-15-24)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,22,27).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide?
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 396.45 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 7964592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).